Structure and stability of the C-doped boron fullerenes B₆₀C₁₂ and B₈₀C₁₂ with quasi-planar pentacoordinated cage carbon atoms: a quantum-chemical study

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• 作者：Tatyana N. Gribanova ; Ruslan M. Minyaev ; ^{minyaev@ipoc.sfedu.ru} ; Vladimir I. Minkin
• 刊名：Mendeleev Communications
• 出版年：2016
• 出版时间：November-December 2016
• 年：2016
• 卷：26
• 期：6
• 页码：485-487
• 全文大小：555 K
• 卷排序：26

文摘

The novel stable C-doped boron fullerenes B60C12 and B80C12 with quasi-planar pentacoordinated cage carbon atoms have been computationally designed using DFT B3LYP/6-311+G(d,p) and M06/6-311+G(d,p) methods.